[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate

C16H19F5O3S — CID 59480887

IUPAC[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(CC2)C(F)=C3F)CC1
InChIInChI=1S/C16H19F5O3S/c1-10-2-4-11(5-3-10)14-6-8-15(9-7-14,13(18)12(14)17)24-25(22,23)16(19,20)21/h2,11H,3-9H2,1H3
InChIKeyJINWCRUGPBSFEY-UHFFFAOYSA-N
MW386.38 g/mol
LogP5.06
Rot. Bonds3

About [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate

[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (PubChem CID 59480887) has the molecular formula C16H19F5O3S and a molecular weight of 386.38 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
PubChem CID59480887
Molecular FormulaC16H19F5O3S
Molecular Weight386.38 g/mol
Exact Mass386.10
IUPAC Name[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(CC2)C(F)=C3F)CC1
InChIInChI=1S/C16H19F5O3S/c1-10-2-4-11(5-3-10)14-6-8-15(9-7-14,13(18)12(14)17)24-25(22,23)16(19,20)21/h2,11H,3-9H2,1H3
InChIKeyJINWCRUGPBSFEY-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate
CID 10785906
[2,3-Difluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59480682
[2,2,3,3-Tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
CID 59480733
[3-Fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59480748
[3-Fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59480826
[3-Fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59480851
(3-Fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate
CID 59480938
[2,3,3-Trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
CID 59480977
[2,3-Difluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59480996
[2,3-Difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59481000
[3-Fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59481020
[3-Fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59481022

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (CID 59480887) is [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is CC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(CC2)C(F)=C3F)CC1.
What is the InChIKey of [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The InChIKey is JINWCRUGPBSFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O3S/c1-10-2-4-11(5-3-10)14-6-8-15(9-7-14,13(18)12(14)17)24-25(22,23)16(19,20)21/h2,11H,3-9H2,1H3.
What are the key properties of [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate has a molecular weight of 386.38 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 59480887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).